3D Mol Similar

MOLPORT-009-568-891

Iupac Name：(2R)-2-amino-3-phenylpropanoic acid

CAS No.：673-06-3

Molecular Weight：165.18914

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1. Names and Identifiers

1.1 Name: MOLPORT-009-568-891
1.2 Synonyms: MCULE-5346565980 n-{[3,5-dimethyl-1-(2-methylphenyl)-1h-pyrazol-4-yl]methyl}-n,3-dimethyl-1,2-oxazole-5-carboxamide T6822488 Z809345034 ZINC55493111

1.3 CAS No.: 673-06-3

1.4 CID: 71567

1.5 Molecular Formula: C₁₃H₁₄F₃NO₂ (isomer)

1.6 Inchi: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1

1.7 InChkey: COLNVLDHVKWLRT-MRVPVSSYSA-N

1.8 Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)N

1.9 Isomers Smiles: C1=CC=C(C=C1)C[C@H](C(=O)O)N

2. Properties

3.1 Melting point: 273-276 °C(lit.)

3.1 Refractive index: 34 ° (C=2, H2O)

3.1 Precise Quality: 165.07900

3.1 PSA: 63.32000

3.1 logP: 1.34130

3. Safety and Handling

4.1 Risk Statements: 34

4.1 Safety Statements: 24/25-45-36/37/39-27-26

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 RTECS: AY7533000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：165.18914g/mol
Molecular Formula：C_₁₃H_₁₄F_₃NO_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：165.078978594
Monoisotopic Mass：165.078978594
Complexity：153
Rotatable Bond Count：3
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：63.3
Heavy Atom Count：12
Defined Atom Stereocenter Count：1
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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